FPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | C7 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | C8 | sing | 1.34Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| N2 | C15 | doub | 1.32Å | 1.37Å | Aromatic |
| N2 | C16 | sing | 1.32Å | 1.35Å | Aromatic |
| O2 | C10 | sing | 1.36Å | 1.37Å | |
| O2 | C11 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C15 | sing | 1.40Å | 1.40Å | |
| N3 | C17 | sing | 1.35Å | 1.42Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O3 | C5 | sing | 1.36Å | 1.37Å | |
| O3 | C12 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | C8 | doub | 1.42Å | 1.41Å | Aromatic |
| N4 | C17 | sing | 1.35Å | 1.41Å | |
| N4 | C18 | sing | 1.47Å | 1.44Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| O4 | C17 | doub | 1.22Å | 1.22Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.51Å | 1.47Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H1A | 109.4° | 109.4° |
| O1 | C1 | H1B | 109.5° | 109.5° |
| C1 | O1 | C2 | 117.3° | 117.0° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C7 | N1 | C8 | 116.9° | 121.6° |
| N1 | C7 | C6 | 124.4° | 121.8° |
| N1 | C7 | H7 | 117.8° | 119.0° |
| N1 | C8 | C4 | 123.7° | 119.9° |
| N1 | C8 | C9 | 116.7° | 120.8° |
| O1 | C2 | C3 | 126.5° | 119.6° |
| O1 | C2 | C10 | 113.1° | 119.7° |
| C3 | C2 | C10 | 120.4° | 120.6° |
| C2 | C3 | C4 | 119.0° | 119.7° |
| C2 | C3 | H3 | 120.5° | 120.2° |
| C2 | C10 | O2 | 119.7° | 119.5° |
| C2 | C10 | C9 | 121.2° | 120.9° |
| C15 | N2 | C16 | 116.7° | 121.7° |
| N2 | C15 | N3 | 119.1° | 119.7° |
| N2 | C15 | C14 | 123.3° | 120.8° |
| N2 | C16 | C12 | 122.8° | 120.7° |
| N2 | C16 | H16 | 118.6° | 119.7° |
| C10 | O2 | C11 | 113.3° | 117.0° |
| O2 | C10 | C9 | 118.8° | 119.5° |
| O2 | C11 | H11 | 109.5° | 109.5° |
| O2 | C11 | H11A | 109.5° | 109.5° |
| O2 | C11 | H11B | 109.4° | 109.5° |
| C4 | C3 | H3 | 120.5° | 120.1° |
| C3 | C4 | C5 | 123.3° | 121.3° |
| C3 | C4 | C8 | 120.6° | 119.8° |
| C15 | N3 | C17 | 124.5° | 119.9° |
| C15 | N3 | HN3 | 117.8° | 120.0° |
| N3 | C15 | C14 | 117.5° | 119.6° |
| C17 | N3 | HN3 | 117.8° | 120.0° |
| N3 | C17 | N4 | 112.5° | 119.9° |
| N3 | C17 | O4 | 124.5° | 120.0° |
| C5 | O3 | C12 | 116.7° | 118.0° |
| O3 | C5 | C4 | 114.1° | 121.0° |
| O3 | C5 | C6 | 124.8° | 121.1° |
| O3 | C12 | C13 | 115.7° | 120.4° |
| O3 | C12 | C16 | 124.0° | 120.4° |
| C5 | C4 | C8 | 116.1° | 119.0° |
| C4 | C5 | C6 | 121.1° | 117.9° |
| C4 | C8 | C9 | 119.5° | 119.2° |
| C17 | N4 | C18 | 118.6° | 120.0° |
| C17 | N4 | HN4 | 120.7° | 120.1° |
| N4 | C17 | O4 | 122.9° | 120.0° |
| C18 | N4 | HN4 | 120.7° | 120.0° |
| N4 | C18 | C19 | 119.3° | 117.5° |
| N4 | C18 | C20 | 119.9° | 117.5° |
| N4 | C18 | H18 | 90.5° | 115.5° |
| C5 | C6 | C7 | 117.7° | 119.7° |
| C5 | C6 | H6 | 121.1° | 120.1° |
| C7 | C6 | H6 | 121.1° | 120.1° |
| C6 | C7 | H7 | 117.8° | 119.2° |
| C8 | C9 | C10 | 119.2° | 119.8° |
| C8 | C9 | H9 | 120.4° | 120.1° |
| C10 | C9 | H9 | 120.4° | 120.1° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H11 | C11 | H11B | 109.5° | 109.4° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| C13 | C12 | C16 | 120.0° | 119.2° |
| C12 | C13 | C14 | 118.4° | 118.4° |
| C12 | C13 | H13 | 120.8° | 120.8° |
| C12 | C16 | H16 | 118.6° | 119.6° |
| C14 | C13 | H13 | 120.8° | 120.8° |
| C13 | C14 | C15 | 118.7° | 119.2° |
| C13 | C14 | H14 | 120.6° | 120.4° |
| C15 | C14 | H14 | 120.6° | 120.5° |
| C19 | C18 | C20 | 59.7° | 60.0° |
| C19 | C18 | H18 | 135.4° | 117.5° |
| C18 | C19 | C20 | 60.7° | 60.0° |
| C18 | C19 | H19 | 130.5° | 117.5° |
| C18 | C19 | H19A | 130.5° | 117.5° |
| C20 | C18 | H18 | 134.8° | 117.5° |
| C18 | C20 | C19 | 59.7° | 60.0° |
| C18 | C20 | C21 | 115.7° | 117.6° |
| C18 | C20 | H20 | 137.9° | 117.5° |
| C20 | C19 | H19 | 130.5° | 117.5° |
| C20 | C19 | H19A | 130.5° | 117.5° |
| C19 | C20 | C21 | 122.0° | 117.5° |
| C19 | C20 | H20 | 132.5° | 117.5° |
| H19 | C19 | H19A | 82.4° | 115.6° |
| C21 | C20 | H20 | 91.5° | 115.5° |
| C20 | C21 | C22 | 121.7° | 120.0° |
| C20 | C21 | C26 | 118.2° | 120.0° |
| C22 | C21 | C26 | 120.1° | 119.9° |
| C21 | C22 | C23 | 119.8° | 120.1° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| C21 | C26 | C25 | 119.8° | 120.0° |
| C21 | C26 | H26 | 120.1° | 120.0° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | C24 | 120.2° | 120.0° |
| C22 | C23 | H23 | 119.9° | 120.1° |
| C24 | C23 | H23 | 119.9° | 120.0° |
| C23 | C24 | C25 | 119.9° | 120.0° |
| C23 | C24 | H24 | 120.1° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.2° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C26 | C25 | H25 | 119.9° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | H1 | H1A | 120.0° | 119.9° |
| O1 | C1 | H1 | H1B | 120.0° | 120.0° |
| O1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | O1 | C2 | C3 | 2.6° | 0.0° |
| C1 | O1 | C2 | C10 | 177.7° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H1 | C1 | O1 | C2 | 180.0° | 60.0° |
| H1A | C1 | O1 | C2 | 60.0° | 60.0° |
| H1B | C1 | O1 | C2 | 60.0° | 180.0° |
| C7 | N1 | C8 | C4 | 0.5° | 0.0° |
| N1 | C7 | C6 | C5 | 2.7° | 0.0° |
| N1 | C7 | C6 | H7 | 180.0° | 180.0° |
| N1 | C7 | C6 | H6 | 177.3° | 180.0° |
| C7 | N1 | C8 | C9 | 177.7° | 180.0° |
| N1 | C8 | C4 | C3 | 178.5° | 180.0° |
| N1 | C8 | C4 | C5 | 0.6° | 0.0° |
| N1 | C8 | C4 | C9 | 177.2° | 180.0° |
| C8 | N1 | C7 | C6 | 1.2° | 0.0° |
| C8 | N1 | C7 | H7 | 178.8° | 180.0° |
| N1 | C8 | C9 | C10 | 176.0° | 180.0° |
| N1 | C8 | C9 | H9 | 4.1° | 0.0° |
| O1 | C2 | C3 | C10 | 179.8° | 180.0° |
| O1 | C2 | C10 | O2 | 8.1° | 0.1° |
| O1 | C2 | C3 | C4 | 179.5° | 180.0° |
| O1 | C2 | C3 | H3 | 0.5° | 0.0° |
| O1 | C2 | C10 | C9 | 177.8° | 180.0° |
| C3 | C2 | C10 | O2 | 172.2° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 176.7° | 180.0° |
| C2 | C3 | C4 | C8 | 2.4° | 0.0° |
| C3 | C2 | C10 | C9 | 2.0° | 0.0° |
| C2 | C10 | O2 | C9 | 174.3° | 179.9° |
| C2 | C10 | O2 | C11 | 84.0° | 180.0° |
| C10 | C2 | C3 | C4 | 0.8° | 0.0° |
| C10 | C2 | C3 | H3 | 179.2° | 180.0° |
| C2 | C10 | C9 | C8 | 3.1° | 0.0° |
| C2 | C10 | C9 | H9 | 176.9° | 180.0° |
| N2 | C15 | N3 | C14 | 178.4° | 180.0° |
| N2 | C15 | N3 | C17 | 6.7° | 5.2° |
| N2 | C15 | N3 | HN3 | 173.3° | 174.8° |
| C15 | N2 | C16 | C12 | 2.0° | 0.0° |
| N2 | C15 | C14 | C13 | 0.2° | 0.0° |
| N2 | C15 | C14 | H14 | 179.8° | 180.0° |
| C15 | N2 | C16 | H16 | 178.0° | 180.0° |
| C16 | N2 | C15 | N3 | 179.2° | 180.0° |
| N2 | C16 | C12 | O3 | 175.4° | 180.0° |
| N2 | C16 | C12 | C13 | 2.0° | 0.0° |
| N2 | C16 | C12 | H16 | 180.0° | 180.0° |
| C16 | N2 | C15 | C14 | 0.9° | 0.0° |
| O2 | C10 | C9 | C8 | 171.2° | 180.0° |
| O2 | C10 | C9 | H9 | 8.9° | 0.0° |
| C10 | O2 | C11 | H11 | 180.0° | 60.0° |
| C10 | O2 | C11 | H11A | 60.0° | 180.0° |
| C10 | O2 | C11 | H11B | 60.0° | 60.0° |
| C11 | O2 | C10 | C9 | 101.7° | 0.0° |
| O2 | C11 | H11 | H11A | 120.0° | 120.1° |
| O2 | C11 | H11 | H11B | 120.0° | 120.0° |
| O2 | C11 | H11A | H11B | 120.0° | 120.1° |
| C3 | C4 | C5 | O3 | 0.9° | 0.1° |
| C3 | C4 | C5 | C8 | 179.1° | 180.0° |
| C3 | C4 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C8 | C9 | 1.3° | 0.0° |
| H3 | C3 | C4 | C5 | 3.3° | 0.0° |
| H3 | C3 | C4 | C8 | 177.6° | 180.0° |
| C15 | N3 | C17 | HN3 | 180.0° | 180.0° |
| C15 | N3 | C17 | N4 | 172.9° | 174.8° |
| C15 | N3 | C17 | O4 | 10.1° | 5.2° |
| N3 | C15 | C14 | C13 | 178.1° | 180.0° |
| N3 | C15 | C14 | H14 | 1.9° | 0.1° |
| N3 | C17 | N4 | O4 | 177.0° | 179.9° |
| N3 | C17 | N4 | C18 | 167.0° | 180.0° |
| N3 | C17 | N4 | HN4 | 13.0° | 0.0° |
| C17 | N3 | C15 | C14 | 174.9° | 174.8° |
| HN3 | N3 | C17 | N4 | 7.1° | 5.2° |
| HN3 | N3 | C17 | O4 | 169.9° | 174.8° |
| HN3 | N3 | C15 | C14 | 5.1° | 5.2° |
| O3 | C5 | C4 | C6 | 179.0° | 179.9° |
| O3 | C5 | C4 | C8 | 180.0° | 180.0° |
| O3 | C5 | C6 | C7 | 178.6° | 180.0° |
| O3 | C5 | C6 | H6 | 1.4° | 0.1° |
| C5 | O3 | C12 | C13 | 140.1° | 67.8° |
| C5 | O3 | C12 | C16 | 46.3° | 112.3° |
| C12 | O3 | C5 | C4 | 162.0° | 173.8° |
| C12 | O3 | C5 | C6 | 19.0° | 6.1° |
| O3 | C12 | C13 | C16 | 173.9° | 180.0° |
| O3 | C12 | C13 | C14 | 174.7° | 180.0° |
| O3 | C12 | C13 | H13 | 5.3° | 0.1° |
| O3 | C12 | C16 | H16 | 4.7° | 0.1° |
| C4 | C5 | C6 | C7 | 2.5° | 0.0° |
| C4 | C5 | C6 | H6 | 177.6° | 180.0° |
| C5 | C4 | C8 | C9 | 177.8° | 180.0° |
| C8 | C4 | C5 | C6 | 0.9° | 0.0° |
| C4 | C8 | C9 | C10 | 1.4° | 0.0° |
| C4 | C8 | C9 | H9 | 178.6° | 180.0° |
| C17 | N4 | C18 | HN4 | 180.0° | 180.0° |
| C17 | N4 | C18 | C19 | 151.1° | 136.4° |
| C17 | N4 | C18 | C20 | 81.3° | 154.9° |
| C17 | N4 | C18 | H18 | 63.6° | 9.3° |
| C18 | N4 | C17 | O4 | 10.0° | 0.0° |
| N4 | C18 | C19 | C20 | 109.5° | 107.5° |
| N4 | C18 | C19 | H18 | 125.7° | 145.0° |
| N4 | C18 | C20 | H18 | 125.9° | 145.0° |
| N4 | C18 | C19 | H19 | 10.4° | 0.0° |
| N4 | C18 | C19 | H19A | 130.4° | 145.0° |
| N4 | C18 | C20 | C21 | 137.9° | 145.0° |
| N4 | C18 | C20 | H20 | 12.8° | 0.1° |
| HN4 | N4 | C17 | O4 | 170.0° | 180.0° |
| HN4 | N4 | C18 | C19 | 28.9° | 43.6° |
| HN4 | N4 | C18 | C20 | 98.7° | 25.0° |
| HN4 | N4 | C18 | H18 | 116.4° | 170.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 177.3° | 180.0° |
| H6 | C6 | C7 | H7 | 2.7° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| H11 | C11 | H11A | H11B | 120.0° | 119.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | H14 | 179.7° | 180.0° |
| C13 | C12 | C16 | H16 | 178.0° | 180.0° |
| C16 | C12 | C13 | C14 | 0.8° | 0.0° |
| C16 | C12 | C13 | H13 | 179.2° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| H13 | C13 | C14 | C15 | 179.7° | 179.9° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| C19 | C18 | C20 | H18 | 125.6° | 107.5° |
| C18 | C19 | C20 | H19 | 120.0° | 107.5° |
| C18 | C19 | C20 | H19A | 120.0° | 107.5° |
| C18 | C19 | H19 | H19A | 138.4° | 145.7° |
| C19 | C18 | C20 | C21 | 113.6° | 107.5° |
| C19 | C18 | C20 | H20 | 121.3° | 107.4° |
| C18 | C20 | C21 | H20 | 146.8° | 145.7° |
| C18 | C20 | C21 | C22 | 66.7° | 120.0° |
| C18 | C20 | C21 | C26 | 110.4° | 60.2° |
| H18 | C18 | C19 | H19 | 115.3° | 145.1° |
| H18 | C18 | C19 | H19A | 4.7° | 0.0° |
| H18 | C18 | C20 | C21 | 12.0° | 0.0° |
| H18 | C18 | C20 | H20 | 113.1° | 145.0° |
| C20 | C19 | H19 | H19A | 138.4° | 145.7° |
| C19 | C20 | C21 | H20 | 144.4° | 145.6° |
| C19 | C20 | C21 | C22 | 2.1° | 171.4° |
| C19 | C20 | C21 | C26 | 179.3° | 8.4° |
| H19 | C19 | C20 | C21 | 136.9° | 145.0° |
| H19 | C19 | C20 | H20 | 9.1° | 0.0° |
| H19A | C19 | C20 | C21 | 16.9° | 0.1° |
| H19A | C19 | C20 | H20 | 110.9° | 145.0° |
| C20 | C21 | C22 | C26 | 177.1° | 179.8° |
| C20 | C21 | C22 | C23 | 176.3° | 180.0° |
| C20 | C21 | C22 | H22 | 3.7° | 0.0° |
| C20 | C21 | C26 | C25 | 176.5° | 179.7° |
| C20 | C21 | C26 | H26 | 3.5° | 0.1° |
| H20 | C20 | C21 | C22 | 146.5° | 25.8° |
| H20 | C20 | C21 | C26 | 36.4° | 154.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| C22 | C21 | C26 | C25 | 0.7° | 0.5° |
| C22 | C21 | C26 | H26 | 179.3° | 179.7° |
| C26 | C21 | C22 | C23 | 0.8° | 0.2° |
| C26 | C21 | C22 | H22 | 179.2° | 179.8° |
| C21 | C26 | C25 | C24 | 0.2° | 0.4° |
| C21 | C26 | C25 | H26 | 180.0° | 179.8° |
| C21 | C26 | C25 | H25 | 179.8° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.8° | 0.1° |
| C22 | C23 | C24 | H24 | 179.2° | 179.9° |
| H22 | C22 | C23 | C24 | 179.9° | 179.9° |
| H22 | C22 | C23 | H23 | 0.1° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.0° | 0.2° |
| C23 | C24 | C25 | H25 | 179.0° | 180.0° |
| H23 | C23 | C24 | C25 | 179.2° | 180.0° |
| H23 | C23 | C24 | H24 | 0.8° | 0.1° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | H26 | 179.8° | 179.7° |
| H24 | C24 | C25 | C26 | 179.0° | 179.8° |
| H24 | C24 | C25 | H25 | 1.0° | 0.0° |
| H25 | C25 | C26 | H26 | 0.2° | 0.1° |
